ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H24N6O3S2 — CID 17269423

IUPACethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(N(C)C)cc3)n2C)nc1C
InChIInChI=1S/C20H24N6O3S2/c1-6-29-18(28)16-12(2)21-19(31-16)22-15(27)11-30-20-24-23-17(26(20)5)13-7-9-14(10-8-13)25(3)4/h7-10H,6,11H2,1-5H3,(H,21,22,27)
InChIKeyNHMZNQYWMKKEJI-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.22
Rot. Bonds8

About ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17269423) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17269423
Molecular FormulaC20H24N6O3S2
Molecular Weight460.59 g/mol
Exact Mass460.14
IUPAC Nameethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(N(C)C)cc3)n2C)nc1C
InChIInChI=1S/C20H24N6O3S2/c1-6-29-18(28)16-12(2)21-19(31-16)22-15(27)11-30-20-24-23-17(26(20)5)13-7-9-14(10-8-13)25(3)4/h7-10H,6,11H2,1-5H3,(H,21,22,27)
InChIKeyNHMZNQYWMKKEJI-UHFFFAOYSA-N
XLogP3.22
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19641741
ethyl 2-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17263439
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 2-[[2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19730831
ethyl 2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729706
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
ethyl 2-[[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19733375
2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 19642078
ethyl 2-[[2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19640425
ethyl 2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19637157
ethyl 4-methyl-2-[[2-[[4-methyl-5-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 28698196
ethyl 2-[[2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3173666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 17269423) is ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(N(C)C)cc3)n2C)nc1C.
What is the InChIKey of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NHMZNQYWMKKEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-6-29-18(28)16-12(2)21-19(31-16)22-15(27)11-30-20-24-23-17(26(20)5)13-7-9-14(10-8-13)25(3)4/h7-10H,6,11H2,1-5H3,(H,21,22,27).
What are the key properties of ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 460.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17269423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).